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Commits

Commits on Oct 23, 2025

Merge pull request #409 from forlilab/yolo
diogomart
authored

Commits on Oct 22, 2025

Commits on Oct 21, 2025

add template to monomer JSON encoder
diogomart
committed

Commits on Sep 26, 2025

Merge pull request #395 from diogomart/none_type_pdbqt_error_msg
itaneja2
authored
better error msg when failing to write PDBQT with None atom_type
diogomart
committed

Commits on Sep 11, 2025

Merge pull request #333 from forlilab/rotTermGroups
joanimato
authored

Commits on Sep 2, 2025

Merge pull request #389 from forlilab/pass_sdf_as_template
diogomart
authored
Address reviewer comments
Allison Barkdull
committed
Enable passing of a SDF as template to mk_prepare_receptor (fixes #385)
Allison Barkdull
committed

Commits on Aug 19, 2025

Commits on Aug 17, 2025

Commits on Aug 16, 2025

Commits on Aug 13, 2025

Commits on Aug 8, 2025

Merge pull request #379 from forlilab/gasteiger_bug_fix
diogomart
authored
silly bug calling wrong mol
Ishan Taneja
committed

Commits on Aug 7, 2025

Merge pull request #377 from diogomart/single_atom_espaloma_charge
diogomart
authored

Commits on Aug 5, 2025

assign espaloma charges to single atom molecules
diogomart
committed

Commits on Jul 30, 2025

Commits on Jul 25, 2025

Commits on Jul 9, 2025

Commits on Jul 8, 2025

Merge branch 'develop' into only_single_bonds_rotate
diogomart
committed

Commits on Jun 4, 2025

Commits on Jun 3, 2025